methyl 2-(4-propyltriazol-1-yl)acetate

C8H13N3O2 — CID 145337989

IUPACmethyl 2-(4-propyltriazol-1-yl)acetate
SMILESCCCc1cn(CC(=O)OC)nn1
InChIInChI=1S/C8H13N3O2/c1-3-4-7-5-11(10-9-7)6-8(12)13-2/h5H,3-4,6H2,1-2H3
InChIKeyXFYCBIUQOKMVPK-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.40
Rot. Bonds4

About methyl 2-(4-propyltriazol-1-yl)acetate

methyl 2-(4-propyltriazol-1-yl)acetate (PubChem CID 145337989) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 2-(4-propyltriazol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-propyltriazol-1-yl)acetate
PubChem CID145337989
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Namemethyl 2-(4-propyltriazol-1-yl)acetate
SMILESCCCc1cn(CC(=O)OC)nn1
InChIInChI=1S/C8H13N3O2/c1-3-4-7-5-11(10-9-7)6-8(12)13-2/h5H,3-4,6H2,1-2H3
InChIKeyXFYCBIUQOKMVPK-UHFFFAOYSA-N
XLogP0.40
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-propyltriazol-1-yl)acetate?
The IUPAC name of methyl 2-(4-propyltriazol-1-yl)acetate (CID 145337989) is methyl 2-(4-propyltriazol-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-propyltriazol-1-yl)acetate?
The canonical SMILES for methyl 2-(4-propyltriazol-1-yl)acetate is CCCc1cn(CC(=O)OC)nn1.
What is the InChIKey of methyl 2-(4-propyltriazol-1-yl)acetate?
The InChIKey is XFYCBIUQOKMVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-3-4-7-5-11(10-9-7)6-8(12)13-2/h5H,3-4,6H2,1-2H3.
What are the key properties of methyl 2-(4-propyltriazol-1-yl)acetate?
methyl 2-(4-propyltriazol-1-yl)acetate has a molecular weight of 183.21 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-propyltriazol-1-yl)acetate is sourced from PubChem (CID 145337989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).